Information card for entry 2219699

Structure parameters

• Chemical name: methyl 5-[<i>N</i>,<i>N</i>-bis(methoxycarbonylmethyl)amino]-4-cyano-2- methoxycarbonyl-3-thiophene-ethanoate
• Formula: C16 H18 N2 O8 S
• Calculated formula: C16 H18 N2 O8 S
• SMILES: COC(=O)CN(CC(=O)OC)c1c(C#N)c(CC(=O)OC)c(C(=O)OC)s1
• Title of publication: Methyl 5-[<i>N</i>,<i>N</i>-bis(methoxycarbonylmethyl)amino]-4-cyano-2-methoxycarbonyl-3-thiopheneethanoate
• Authors of publication: Wang, Qiang; Li, Zhong-Shu; Sun, Bai-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1927
• a: 9.7164 ± 0.0019 Å
• b: 9.79 ± 0.002 Å
• c: 10.17 ± 0.002 Å
• α: 98.05 ± 0.03°
• β: 96.71 ± 0.03°
• γ: 95.81 ± 0.03°
• Cell volume: 944.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes